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CHEMBLOCK-ZINC04492052

 MMsINC code: MMs00554091
Type: Neutral
Formula: C15H12N4O4S
SMILES:   S(=O)(=O)(N)c1cc(ccc1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H12N4O4S/c16-24(22,23)10-5-3-4-9(8-10)14(20)19-18-13-11-6-1-2-7-12(11)17-15(13)21/h1-8H,(H,19,20)(H2,16,22,23)(H,17,18,21)

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Potential Energy
Epot(MMFF94)=94.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.351 g/mol  logS: -4.41449  SlogP: 0.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141311  Sterimol/B1: 2.46091  Sterimol/B2: 2.98178  Sterimol/B3: 3.14527
  Sterimol/B4: 7.60096  Sterimol/L: 16.7596 
 
 Surface and Volume Properties
  Accessible surface: 547.871  Positive charged surface: 260.18  Negative charged surface: 287.69  Volume: 284.5
  Hydrophobic surface: 264.287  Hydrophilic surface: 283.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00554092
CHEMBLOCK-ZINC04492052